CID 11114924

74405-40-6

Structural Information

Molecular Formula
C35H36N2O10
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OC(=O)CCC(=O)O
InChI
InChI=1S/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)/t28-,29+,30+/m0/s1
InChIKey
ZGIVSINMMBIEBQ-FRXPANAUSA-N
Compound name
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

644.237 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.24428 249.7
[M+Na]+ 667.22622 261.1
[M+NH4]+ 662.27082 249.9
[M+K]+ 683.20016 259.6
[M-H]- 643.22972 254.9
[M+Na-2H]- 665.21167 255.3
[M]+ 644.23645 252.4
[M]- 644.23755 252.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe